3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C16H21N3OS2 — CID 2981778

IUPAC3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCSCc2ccc(OC)c(C)c2)n[nH]c1=S
InChIInChI=1S/C16H21N3OS2/c1-4-8-19-15(17-18-16(19)21)7-9-22-11-13-5-6-14(20-3)12(2)10-13/h4-6,10H,1,7-9,11H2,2-3H3,(H,18,21)
InChIKeyPLDNIEYPOQEYHH-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.92
Rot. Bonds8

About 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2981778) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2981778
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCSCc2ccc(OC)c(C)c2)n[nH]c1=S
InChIInChI=1S/C16H21N3OS2/c1-4-8-19-15(17-18-16(19)21)7-9-22-11-13-5-6-14(20-3)12(2)10-13/h4-6,10H,1,7-9,11H2,2-3H3,(H,18,21)
InChIKeyPLDNIEYPOQEYHH-UHFFFAOYSA-N
XLogP3.92
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2981778) is 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CCSCc2ccc(OC)c(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PLDNIEYPOQEYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-8-19-15(17-18-16(19)21)7-9-22-11-13-5-6-14(20-3)12(2)10-13/h4-6,10H,1,7-9,11H2,2-3H3,(H,18,21).
What are the key properties of 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 335.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2981778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).